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At least 91 records · Page 5

Geometry and entanglement in the scattering matrix

A formulation of nucleon–nucleon scattering is developed in which the S-matrix, rather than an effective-field theory (EFT) action, is the fundamental object. Spacetime plays no role in this description: the S-matrix is a trajectory that moves between RG fixed points in a compact theory space defined by unitarity. This theory space has a natural operator definition, and a geometric embedding of the unitarity constraints in four-dimensional Euclidean space yields a flat torus, which serves as the stage on which the S-matrix propagates. Trajectories with vanishing entanglement are special geodesics between RG fixed points on the flat torus, while entanglement is driven by an external potential. The system of equations describing S-matrix trajectories is in general complicated, however the very-low-energy S-matrix –that appears at leading-order in the EFT description– possesses a UV/IR conformal invariance which renders the system of equations integrable, and completely determines the potential. In this geometric viewpoint, inelasticity is in correspondence with the radius of a three-dimensional hyperbolic space whose two-dimensional boundary is the flat torus. This space has a singularity at vanishing radius, corresponding to maximal violation of unitarity. The trajectory on the flat torus boundary can be explicitly constructed from a bulk trajectory with a quantifiable error, providing a simple example of a holographic quantum error correcting code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

PyOECP: A flexible open-source software library for estimating and modeling the complex permittivity based on the open-ended coaxial probe (OECP) technique

Here, we present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on three different methods. The software library contains the dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) in the field of science and engineering are required only so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov Chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, electrode polarization, a typical measurement artifact for interpreting dielectric spectra, can be incorporated into the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem), is also included. This open-source software enables users to freely adjust the physical parameters to obtain physical insight into their materials under test and will be consistently updated for more accurate measurement and interpretation of dielectric spectra in an automated manner. This work describes the theoretical and mathematical background of the software, lays out the workflow, and validates the software functionality based on both synthetic and empirical data included in the software.

97 MATHEMATICS AND COMPUTING↗

Verification of Bison fission product species conservation under TRISO reactor conditions

When assessing the reliability and predictive capabilities of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model, including partial differential or integral equations, initial and boundary conditions, and auxiliary relationships. During this process, numerical results in a discrete solution are compared to the analytical solution of the mathematical model. Here, in this paper, the code verification process is applied to one-dimensional spatiotemporal problems that exercise partial differential equation governing the conservation of fission product species (or mass diffusion). Numerical experiments were performed in the Bison fuel performance code to evaluate its predictive capability under various TRISO reactor conditions such as base irradiation and safety heating test conditions for either short- or long-lived fission product species, as well as a case concerning evaporation from the outer surface of a particle. The code predictions were compared with the expected exact results obtained from the analytical expressions, and the fact that they demonstrate the correct analytical behavior provides strong evidence of proper numerical algorithm implementation.

07 ISOTOPE AND RADIATION SOURCES↗

New self-consistent homogenization for thermo-elastic polycrystals with imperfect interfaces

Here we present a new thermo-elastic self-consistent formulation to calculate the thermo-mechanical response of polycrystalline aggregates with imperfect interfaces. The new model is based on an improved treatment of the effect of imperfect interfaces on the micromechanical response of the grains compared to pre-existing models. New expressions/algorithms are derived for the effective elastic and thermal properties, localization relations, and calculation of intragranular field fluctuations. In addition, derivation of a novel integral equation for the strain field in a heterogeneous elastic medium subjected to arbitrary thermal strain field and displacement jumps is presented. The new model is applied to study the effective thermo-elastic properties and average field fluctuations as a function of the interface properties for imperfectly-bonded triaminotrinitrobenzene (TATB) polycrystalline granular aggregates. The proposed formulation is general in the sense that it can be extended to other material systems and deformation regimes that require a proper consideration of the effect of imperfect interface properties on the material's thermo-mechanical response.

36 MATERIALS SCIENCE↗

Direct numerical simulation of hypersonic turbulent boundary layers: effect of spatial evolution and Reynolds number

Direct numerical simulations (DNS) are performed to investigate the spatial evolution of flat-plate zero-pressure-gradient turbulent boundary layers over long streamwise domains ( >300δ i , with δ i the inflow boundary-layer thickness) at three different Mach numbers, 2.5, 4.9 and 10.9, with the surface temperatures ranging from quasiadiabatic to highly cooled conditions. The settlement of turbulence statistics into a fully developed equilibrium state of the turbulent boundary layer has been carefully monitored, either based on the satisfaction of the von Kármán integral equation or by comparing runs with different inflow turbulence generation techniques. The generated DNS database is used to characterize the streamwise evolution of multiple important variables in the high-Mach-number, cold-wall regime, including the skin friction, the Reynolds analogy factor, the shape factor, the Reynolds stresses, and the fluctuating wall quantities. The data confirm the validity of many classic and newer compressibility transformations at moderately high Reynolds numbers (up to friction Reynolds number Re τ ≈1200 ) and show that, with proper scaling, the sizes of the near-wall streaks and superstructures are insensitive to the Mach number and wall cooling conditions. The strong wall cooling in the hypersonic cold-wall case is found to cause a significant increase in the size of the near-wall turbulence eddies (relative to the boundary-layer thickness), which leads to a reduced-scale separation between the large and small turbulence scales, and in turn to a lack of an outer peak in the spanwise spectra of the streamwise velocity in the logarithmic region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electron kinetics in a high- Z plasmoid

The problem of the electron dynamics on a closed magnetic field line passing through a high-Z plasmoid is considered. The electron kinetic equation is integrated over bounce motion and pitch angle, reducing the independent variables to a single adiabatic invariant plus time. Integration of the full Landau self-collision operator is carried out exactly, resulting in a nonlinear integro-differential operator in the new invariant. Conservation laws and the H theorem of the integrated self-collision operator are proven. Numerical solutions of the integrated kinetic equation are obtained with a self-consistent quasineutral electric potential, given the initial condition of a cold plasmoid immersed in a hot ambient plasma. The fact that cold electrons are deeply trapped in a potential with a parabolic peak leads to exactly 3/4 the usual rate of collisional heating by the ambient plasma, independent of any other parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics

Accurate simulations of many chemical processes require the inclusion of both nuclear quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach, which treats electrons and select nuclei quantum mechanically on the same level, combined with a polarizable continuum model (PCM) for the solvent environment, addresses this challenge in a computationally practical manner. In this work, the NEO-PCM approach is extended beyond the IEF-PCM (integral equation formalism PCM) and C-PCM (conductor PCM) approaches to the SS(V)PE (surface and simulation of volume polarization for electrostatics) and ddCOSMO (domain decomposed conductor-like screening model) approaches. IEF-PCM, SS(V)PE, C-PCM, and ddCOSMO all exhibit similar solvation energies as well as comparable nuclear polarization within the NEO framework. The calculations show that the nuclear density does not leak out of the molecular cavity because it is much more localized than the electronic density. Finally, the polarization of quantized protons is analyzed in both continuum solvent and explicit solvent environments described by the polarizable MB-pol model, illustrating the impact of specific hydrogen-bonding interactions captured only by explicit solvation. Furthermore, these calculations highlight the relationship among solvation formalism, nuclear polarization, and energetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ex Machina Determination of Structural Correlation Functions

Determining the structural properties of condensed-phase systems is a fundamental problem in theoretical statistical mechanics. In this study, we present a machine learning method that is able to predict structural correlation functions with significantly improved accuracy in comparison with traditional approaches. The usefulness of this ex machina (from the machine) approach is illustrated by predicting the radial distribution functions of two paradigmatic condensed-phase systems, a Lennard-Jones fluid and a hard-sphere fluid, and then comparing those results to the results obtained using both integral equation methods and empirically motivated analytical functions. We find that application of the developed ex machina method typically decreases the predictive error by more than an order of magnitude in comparison with traditional theoretical methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theory of Ion-Mediated Segmental Localization, Activated Structural Relaxation, and the Glass Transition in Polymerized Ionic Liquids

Here we combine polymer integral equation theory for structural correlations with a force-level theory for activated segmental relaxation to construct a microscopic theory for how ions modify the onset of segmental localization, the polymer alpha relaxation time, and glass transition temperature, T g , in dry polymerized ionic liquids (PolyILs). Our most important findings concerning the behavior of T g are (i) a weak dependence on anion–cation Coulomb attraction strength due to strong decoupling of ion and segmental dynamics, (ii) strong reduction with increasing mobile ion size due to both plasticization effects and weakening of ion-modified monomer caging, and (iii) increase with backbone rigidity and intrachain dynamic cooperativity. We quantitatively estimate T g variations as ion size and polymer static and dynamic rigidity are widely varied. The experimental data of 19 PolyILs are organized into a specific pattern consistent with the theoretical predictions with glass transition temperatures varying over a very wide range (~250 K) as observed experimentally. Based on the theoretical results, suggestions are made concerning the search for high conductivity Li- or Na-based PolyILs based on further lowering of T g via new polymer synthesis. Calculations of the alpha time as a function of packing fraction reveal the dynamic fragility increases for larger mobile ions, a more flexible backbone, and/or a smaller degree of intrachain dynamic cooperativity, as a consequence of the increasing importance of collective elasticity in determining the activation barrier. An analysis of transient segmental localization and a crossover to activated dynamics reveals similar, but not identical, trends as predicted at the laboratory vitrification timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Liquid state theory of the structure of model polymerized ionic liquids

We employ polymer integral equation theory to study a simplified model of semiflexible polymerized ionic liquids (PolyILs) that interact via hard core repulsions and short range screened Coulomb interactions. The multi-scale structure in real and Fourier space of PolyILs (ions chosen to mimic Li, Na, K, Br, PF 6 , and TFSI) are determined as a function of melt density, Coulomb interaction strength, and ion size. Comparisons with a homopolymer melt, a neutral polymer–solvent-like athermal mixture, and an atomic ionic liquid are carried out to elucidate the distinct manner that ions mediate changes of polymer packing, the role of excluded volume effects, and the influence of chain connectivity, respectively. The effect of Coulomb strength depends in a rich manner on ion size and density, reflecting the interplay of steric packing, ion adsorption, and charge layering. Ion-mediated bridging of monomers is found, which intensifies for larger ions. Intermediate range charge layering correlations are characterized by a many-body screening length that grows with PolyIL density, cooling, and Coulomb strength, in disagreement with Debye–Hückel theory, but in accord with experiments. Qualitative differences in the collective structure, including an ion-size-dependent bifurcation of the polymer structure factor peak and pair correlation function, are predicted. The monomer cage order parameter increases significantly, but its collective ion counterpart decreases, as ions become smaller. Such behaviors allow one to categorize PolyILs into two broad classes of small and large ions. Furthermore, dynamical implications of the predicted structural results are qualitatively discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Binary operations on neuromorphic hardware with application to linear algebraic operations and stochastic equations

Abstract Non-von Neumann computational hardware, based on neuron-inspired, non-linear elements connected via linear, weighted synapses—so-called neuromorphic systems—is a viable computational substrate. Since neuromorphic systems have been shown to use less power than CPUs for many applications, they are of potential use in autonomous systems such as robots, drones, and satellites, for which power resources are at a premium. The power used by neuromorphic systems is approximately proportional to the number of spiking events produced by neurons on-chip. However, typical information encoding on these chips is in the form of firing rates that unarily encode information. That is, the number of spikes generated by a neuron is meant to be proportional to an encoded value used in a computation or algorithm. Unary encoding is less efficient (produces more spikes) than binary encoding. For this reason, here we present neuromorphic computational mechanisms for implementing binary two’s complement operations. We use the mechanisms to construct a neuromorphic, binary matrix multiplication algorithm that may be used as a primitive for linear differential equation integration, deep networks, and other standard calculations. We also construct a random walk circuit and apply it in Brownian motion simulations. We study how both algorithms scale in circuit size and iteration time.

97 MATHEMATICS AND COMPUTING↗

Two- and three-meson scattering amplitudes with physical quark masses from lattice QCD

We study systems of two and three mesons composed of pions and kaons at maximal isospin using four CLS ensembles with 𝑎 ≈ 0.063 fm, including one with approximately physical quark masses. Using the stochastic Laplacian-Heaviside method, we determine the energy spectrum of these systems including many levels in different momentum frames and irreducible representations. Using the relativistic two- and three-body finite-volume formalism, we constrain the two- and three-meson K matrices, including not only the leading 𝑠 wave, but also 𝑝 and 𝑑 waves. By solving the three-body integral equations, we determine, for the first time, the physical-point scattering amplitudes for 3⁢𝜋 + , 3⁢𝐾 + , 𝜋 + ⁢𝜋 + ⁢𝐾 + , and 𝐾 + ⁢𝐾 + ⁢𝜋 + systems. These are determined for total angular momentum 𝐽 𝑃 = 0 − , 1 + , and 2 − . We also obtain accurate results for 2⁢𝜋 + , 𝜋 + ⁢𝐾 + , and 2⁢𝐾 + phase shifts. We compare our results to chiral perturbation theory and to phenomenological fits.

FOS: Physical sciences↗

3D theory of microscopic instabilities driven by space-charge forces

Microscopic, or short-wavelength, instabilities are known for a drastic reduction of the beam quality and strong amplification of the noise in a beam. Space charge and coherent synchrotron radiation are known to be the leading causes of such instabilities. In this paper, we present a rigorous 3D theory of such instabilities driven by the space-charge forces. We define the condition when our theory is applicable to an arbitrary accelerator system with 3D coupling. Finally, we derive a linear integral equation describing such instability and identify conditions when it can be reduced to an ordinary second-order differential equation.

43 PARTICLE ACCELERATORS↗

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗

Analytic continuation of the relativistic three-particle scattering amplitudes

We investigate the relativistic scattering of three identical scalar bosons interacting via pair-wise interactions. Extending techniques from the nonrelativistic three-body scattering theory, we provide a detailed and general prescription for solving and analytically continuing integral equations describing the three-body reactions. We use these techniques to study a system with zero angular momenta described by a single scattering length leading to a bound state in a two-body subchannel. We obtain bound-state-particle and three-particle amplitudes in the previously unexplored kinematical regime; in particular, for real energies below elastic thresholds and complex energies in the physical and unphysical Riemann sheets. We extract positions of three-particle bound-states that agree with previous finite-volume studies, providing further evidence for the consistency of the relativistic finite-volume three-body quantization conditions. We also determine previously unobserved virtual bound states in this theory. Lastly, we find numerical evidence of the breakdown of the two-body finite-volume formalism in the vicinity of the left-hand cuts and argue for the generalization of the existing formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Partial-wave projection of the one-particle exchange in three-body scattering amplitudes

As the study of three-hadron physics from lattice QCD matures, it is necessary to develop proper analysis tools in order to reliably study a variety of phenomena, including resonance spectroscopy and nuclear structure. Reconstructing the three-particle scattering amplitude requires solving integral equations, which can be written in terms of data-constrained dynamical functions and physical on shell quantities. The driving term in these equations is the so-called one-particle exchange, which leads to a kinematic divergence for particles on mass shell. A vital component in defining three-particle amplitudes with definite parity and total angular momentum, which are used in spectroscopic studies, is to project the one-particle exchange into definite partial waves. We present a general procedure to construct exact analytic partial-wave projections of the one-particle exchange contribution for any system composed of three spinless hadrons. Our result allows one full control over the analytic structure of the projection, which we explore for some low-lying partial waves with applications to three pions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗